1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 651422
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2S/c1-15-21-17(14-28-15)12-24-7-9-25(10-8-24)20(26)19-11-16(22-23-19)13-27-18-5-3-2-4-6-18/h2-6,11,14H,7-10,12-13H2,1H3,(H,22,23)
• InChIKey: AZWJCZJBOHPIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 10.0814295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7402784
• LogD (pH = 7.4): 1.8799942
• Log P: 1.8829976
• 摩尔折射率: 108.9881 cm^3
• 极化性: 41.244816 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6